Terebic Acid - ≥98% , CAS No.79-91-4

CAS: 79-91-4 Cat. No.: T162042 Formule: C₇H₁₀O₄ Poids moléculaire: 158.15 Beilstein Registry Number: 18(3/4)5287 Numéro CE: 201-233-2 PubChem CID: 101540

GRADE & PURITY ≥98%

Synonyms

Terebic acid | 2,2-dimethyl-5-oxotetrahydrofuran-3-carboxylic acid | 3-Furancarboxylic acid, tetrahydro-2,2-dimethyl-5-oxo- | TEREBICACID | 2,2-dimethyl-5-oxooxolane-3-carboxylic acid | Tetrahydro-2,2-dimethyl-5-oxo-3-furoic acid | MFCD00022485 | UNII-5LZ

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

Terebic acid | 2,2-dimethyl-5-oxotetrahydrofuran-3-carboxylic acid | 3-Furancarboxylic acid, tetrahydro-2,2-dimethyl-5-oxo- | TEREBICACID | 2,2-dimethyl-5-oxooxolane-3-carboxylic acid | Tetrahydro-2,2-dimethyl-5-oxo-3-furoic acid | MFCD00022485 | UNII-5LZ

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC1(C(CC(=O)O1)C(=O)O)C

IUPAC Name

2,2-dimethyl-5-oxooxolane-3-carboxylic acid

InChIKey

UZBOWOQARWWIER-UHFFFAOYSA-N

INCHI

1S/C7H10O4/c1-7(2)4(6(9)10)3-5(8)11-7/h4H,3H2,1-2H3,(H,9,10)

Isomères SMILES

CC1(C(CC(=O)O1)C(=O)O)C

PubChem CID

101540

Poids moléculaire

158.15

Beilstein

18(3/4)5287

Reaxy-Rn

82355

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Point de fusion (°C): 175 °C
• Poids moléculaire: 158.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.058 Da
• Monoisotopic Mass: 158.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 206.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1